1-methyl-4-(3-methylbut-2-enoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 613648
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: N1(C(=O)C=C(C)C)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CC(=CC(=O)N1CCN(C2(C1)CCNC(=O)CC2)C)C
• InChI: InChI=1S/C15H25N3O2/c1-12(2)10-14(20)18-9-8-17(3)15(11-18)5-4-13(19)16-7-6-15/h10H,4-9,11H2,1-3H3,(H,16,19)
• InChIKey: TTZWJQJLJUCQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(3-methylbut-2-enoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-(3-methylbut-2-enoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-(3-methyl-2-butenoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.833168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.586009
• LogD (pH = 7.4): -0.81600195
• Log P: -0.057166062
• Molar Refractivity: 79.6267 cm^3
• Polarizability: 30.605648 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.13
• LOG S: -2.44
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1